3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

C19H29FN2O3 — CID 56748993

IUPAC3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCOc1ccc(F)c(CN2CCCC(O)(CNCC(C)(C)C)C2=O)c1
InChIInChI=1S/C19H29FN2O3/c1-18(2,3)12-21-13-19(24)8-5-9-22(17(19)23)11-14-10-15(25-4)6-7-16(14)20/h6-7,10,21,24H,5,8-9,11-13H2,1-4H3
InChIKeyONCFRZRSGQRZCM-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.32
Rot. Bonds6

About 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 56748993) has the molecular formula C19H29FN2O3 and a molecular weight of 352.45 g/mol. Its IUPAC name is 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
PubChem CID56748993
Molecular FormulaC19H29FN2O3
Molecular Weight352.45 g/mol
Exact Mass352.22
IUPAC Name3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
SMILESCOc1ccc(F)c(CN2CCCC(O)(CNCC(C)(C)C)C2=O)c1
InChIInChI=1S/C19H29FN2O3/c1-18(2,3)12-21-13-19(24)8-5-9-22(17(19)23)11-14-10-15(25-4)6-7-16(14)20/h6-7,10,21,24H,5,8-9,11-13H2,1-4H3
InChIKeyONCFRZRSGQRZCM-UHFFFAOYSA-N
XLogP2.32
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]piperidin-2-one;dihydrochloride
CID 154887095
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
CID 95213366
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
CID 56706258
(3R)-3-(butylaminomethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95198141
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[[1-(hydroxymethyl)cyclobutyl]methylamino]methyl]piperidin-2-one
CID 56752510
2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide
CID 95227140
3-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200120
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one
CID 56708991
3-[[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200121
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-phenylethylamino)methyl]piperidin-2-one
CID 95553831
(3R)-3-[(cyclobutylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 26398177
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1,2-oxazol-5-ylmethylamino)methyl]piperidin-2-one
CID 95190074

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one (CID 56748993) is 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one is COc1ccc(F)c(CN2CCCC(O)(CNCC(C)(C)C)C2=O)c1.
What is the InChIKey of 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
The InChIKey is ONCFRZRSGQRZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O3/c1-18(2,3)12-21-13-19(24)8-5-9-22(17(19)23)11-14-10-15(25-4)6-7-16(14)20/h6-7,10,21,24H,5,8-9,11-13H2,1-4H3.
What are the key properties of 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?
3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 352.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 56748993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).